pyraflufen-ethyl_CONF252_gas

Title:	pyraflufen-ethyl_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362814
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF252_gas
Cl	-1.621253	1.113246	1.756596
Cl	4.775608	-1.590512	0.901528
F	0.231271	-3.394516	-0.207544
F	-5.646967	-1.026139	1.050438
F	-5.937137	1.098359	1.338052
O	3.389314	0.909306	0.891187
O	-4.320750	0.455777	0.049222
O	3.160505	2.074894	-1.460792
O	1.959582	3.784688	-0.650449
N	-2.965683	-1.116026	-1.063772
N	-1.708289	-1.532230	-1.111229
C	-1.049293	-0.859251	-0.185017
C	0.380368	-1.056634	0.054976
C	-1.923179	0.033008	0.469740
C	-3.140674	-0.165683	-0.129701
C	1.199351	0.040979	0.326037
C	0.968147	-2.311676	0.039676
C	2.551631	-0.101090	0.594887
C	2.314605	-2.484519	0.296393
C	3.101779	-1.384446	0.575967
C	-3.946645	-1.639663	-1.984013
C	2.898381	2.216606	0.882234
C	-5.012483	0.152969	1.198421
C	2.602536	2.783560	-0.498450
C	2.954639	2.509686	-2.810281
C	3.661190	1.531594	-3.716692
H	0.744362	1.021039	0.310403
H	2.743988	-3.476710	0.286482
H	-4.245263	-0.885557	-2.710284
H	-4.826777	-1.990755	-1.450867
H	-3.484473	-2.473548	-2.502026
H	2.005474	2.340560	1.504756
H	3.680124	2.834316	1.330016
H	-4.377090	0.102595	2.086555
H	3.347307	3.521345	-2.933865
H	1.884095	2.545827	-3.024024
H	3.266172	0.523063	-3.599146
H	3.518751	1.829584	-4.755219
H	4.732317	1.505616	-3.519296

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.707065
Cl2	C20	1.717602
F3	C17	1.332909
F4	C23	1.347132
F5	C23	1.329753
O6	C18	1.345513
O6	C22	1.396470
O7	C15	1.345662
O7	C23	1.375080
O8	C25	1.432671
O8	C24	1.318954
O9	C24	1.199479
N10	N11	1.325337
N10	C21	1.443373
N10	C15	1.343973
N11	C12	1.321002
C12	C14	1.410145
C12	C13	1.463040
C13	C16	1.396052
C13	C17	1.385947
C14	C15	1.371533
C16	C18	1.386047
C16	H27	1.080637
C17	C19	1.381567
C18	C20	1.396432
C19	C20	1.381291
C19	H28	1.081162
C21	H29	1.088723
C21	H31	1.085037
C21	H30	1.087264
C22	H33	1.092335
C22	C24	1.521594
C22	H32	1.095528
C23	H34	1.093181
C25	H36	1.092271
C25	H35	1.092207
C25	C26	1.509125
C26	H38	1.089782
C26	H39	1.089474
C26	H37	1.089491

Total SCF energy

	Value	Units
Total Energy	-2209.90411977	Eh
Nuclear Repulsion	2762.73562347	Eh
Electronic Energy	-4972.63974324	Eh
One Electron Energy	-8536.29822463	Eh
Two Electron Energy	3563.65848139	Eh
Potential Energy	-4413.68972633	Eh
Kinetic Energy	2203.78560655	Eh
Virial Ratio	2.00277636
Dispersion correction	-0.019732447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79455	-15.01168	-0.21714
y	10.79903	-10.86600	-0.06697
z	-23.56371	22.94154	-0.62217
μ [Debye]			1.68359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90411977	Eh
Final Single Point Energy	-2209.92385222
Nuclear Repulsion	2762.73562347	Eh
Dispersion correction	-0.019732447	Eh

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